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https://github.com/sgsaenger/q-e
https://github.com/sgsaenger/q-e
Last synced: about 1 month ago
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- Host: GitHub
- URL: https://github.com/sgsaenger/q-e
- Owner: sgsaenger
- License: gpl-2.0
- Created: 2019-06-24T10:21:57.000Z (over 5 years ago)
- Default Branch: master
- Last Pushed: 2020-04-23T06:58:31.000Z (almost 5 years ago)
- Last Synced: 2024-11-05T13:24:22.667Z (3 months ago)
- Language: Fortran
- Size: 474 MB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- Contributing: CONTRIBUTING.md
- License: License
Awesome Lists containing this project
README
> This is the distribution of the Quantum ESPRESSO suite of codes (ESPRESSO:
> opEn-Source Package for Research in Electronic Structure, Simulation, and
> Optimization).
[](https://www.gnu.org/licenses/old-licenses/gpl-2.0.en.html)
## USAGE
Quick installation instructions for the impatient:
```
./configure [options]
make all
```
("make" alone prints a list of acceptable targets). Binaries go in bin/.
For more information, see the general documentation in directory Doc/,
package-specific documentation in \*/Doc/, and the web site
http://www.quantum-espresso.org/
## PACKAGES
- PWscf: structural optimisation and molecular dynamics on the electronic ground state, with self-consistent solution of DFT equations;
- CP: Car-Parrinello molecular dynamics;
- PHonon: vibrational and dielectric properties from Density-Functional Perturbation Theory;
- TD-DFPT: spectra from Time-dependent Density-Functional Perturbation Theory;
- EPW: calculation of electron-phonon coefficients in metals;
- PWneb: reaction pathways and transition states with the Nudged Elastic Band method;
- GWL: many-body perturbation theory in the GW approach using ultra-localised Wannier functions and Lanczos chains.
## Modular libraries
The following libraries have been isolated and partially encapsulated in view of their release for usage in other codes as well:
- UtilXlib: performing basic MPI handling, error handling, timing handling.
- FFTXlib: parallel (MPI and OpenMP) distributed three-dimensional FFTs, performing also load-balanced distribution of data (plane waves, G-vectors and real-space grids) across processors.
- LAXlib: parallel distributed dense-matrix diagonalization, using ELPA, SCALapack, or a custom algorithm.
- KS Solver: parallel iterative diagonalization for the Kohn-Sham Hamiltonian (represented as an operator),using block Davidson and band-by-band or block Conjugate-Gradient algorithms.
- LRlib: performs a variety of tasks connected with (time-dependent) DFPT, to be used also in connection with Many-Body Perturbation Theory.
## Contributing
Before contributing please read the [Contribution Guidelines](CONTRIBUTING.MD).
## LICENSE
All the material included in this distribution is free software;
you can redistribute it and/or modify it under the terms of the GNU
General Public License as published by the Free Software Foundation;
either version 2 of the License, or (at your option) any later version.
These programs are distributed in the hope that they will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
for more details.
You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
675 Mass Ave, Cambridge, MA 02139, USA.